2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine

C10H18N4O2S — CID 114213581

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine
SMILESCCn1nncc1C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-2-14-10(6-12-13-14)9(11)5-8-3-4-17(15,16)7-8/h6,8-9H,2-5,7,11H2,1H3
InChIKeyZMWOJIXCCPGQEM-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.12
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine

2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine (PubChem CID 114213581) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine
PubChem CID114213581
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine
SMILESCCn1nncc1C(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-2-14-10(6-12-13-14)9(11)5-8-3-4-17(15,16)7-8/h6,8-9H,2-5,7,11H2,1H3
InChIKeyZMWOJIXCCPGQEM-UHFFFAOYSA-N
XLogP0.12
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 105164207
2-(1,1-dioxothiolan-3-yl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105148582
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105186241
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105108962
1-(2,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)ethanamine
CID 105120200
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxypyrazin-2-yl)ethanamine
CID 105178630
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758164
(1R)-1-[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]propan-1-amine
CID 104941648
1-(1,1-dioxothiolan-3-yl)-3-(5-ethyl-2-pyridinyl)propan-2-amine
CID 105168878
2-cyclohexyl-1-(3-ethyltriazol-4-yl)-N-methylethanamine
CID 114213525

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine (CID 114213581) is 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine is CCn1nncc1C(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine?
The InChIKey is ZMWOJIXCCPGQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-2-14-10(6-12-13-14)9(11)5-8-3-4-17(15,16)7-8/h6,8-9H,2-5,7,11H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine?
2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine has a molecular weight of 258.35 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine is sourced from PubChem (CID 114213581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).